
 3-CYANO-5-HYDROXYBENZOIC ACID

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.6704    1.2136   -0.0677 C   0  0  0  0  0
    0.7288    1.2072   -0.0264 C   0  0  0  0  0
    1.4180   -0.0073    0.0277 C   0  0  0  0  0
    0.7082   -1.2036    0.0401 C   0  0  0  0  0
   -0.6817   -1.2127   -0.0005 C   0  0  0  0  0
   -1.3766    0.0025   -0.0548 C   0  0  0  0  0
   -2.8574   -0.0436   -0.0972 C   0  0  0  0  0
   -3.5350   -1.0539   -0.0890 O   0  0  0  0  0
   -3.4134    1.1781   -0.1476 O   0  0  0  0  0
    1.4249   -2.3614    0.0935 O   0  0  0  0  0
    1.4534    2.4432   -0.0394 C   0  0  0  0  0
    2.0347    3.4478   -0.0503 N   0  0  0  0  0
   -1.2057    2.1610   -0.1099 H   0  0  0  0  0
    2.5057   -0.0301    0.0604 H   0  0  0  0  0
   -1.2334   -2.1496    0.0093 H   0  0  0  0  0
   -4.3785    1.0041   -0.1712 H   0  0  0  0  0
    0.8149   -3.1189    0.0966 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 11 12  3  0  0  0
M  END

>  <Chemical Name>
3-CYANO-5-HYDROXYBENZOIC ACID

>  <PubChem CID>
19359201

>  <Formula>
C8H5NO3

>  <Molecular Weight>
163.132000

>  <IUPAC Name>
3-cyano-5-hydroxybenzoic acid

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=C(C=C(C=C1C(=O)O)O)C#N

>  <Isomeric SMILES>
C1=C(C=C(C=C1C(=O)O)O)C#N

>  <InChI Std. ID>
InChI=1S/C8H5NO3/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3,10H,(H,11,12)

>  <InChI Key>
AIJZBNIPPCUFCO-UHFFFAOYSA-N

